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Aip I

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 772e1e4f-6498-4cf5-83e4-807d5e6db91d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,6S,9S,12S,15R)-15-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
InChI Key QPIROHVZMLYRNN-YRNJLPRFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C43H60N8O13S2
Molecular Weight 961.10 g/mol
Exact Mass 960.37212635 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.18
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 19

Synonyms

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2-((3S,6S,9S,12S,15R)-15-(((2S,3R)-2-(((2S)-2-(((2S)-2-amino-3-(4-hydroxyphenyl)propanoyl)amino)-3-hydroxypropanoyl)amino)-3-hydroxybutanoyl)amino)-9-benzyl-6-((2S)-butan-2-yl)-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl)acetic acid
2-[(3S,6S,9S,12S,15R)-15-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-[(2S)-butan-2-yl]-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
RefChem:110311
Autoinducing Peptide I
200010-29-3
Autoinducing Peptide I trifluoroacetate salt
CHEMBL2337554
Staphylococcus aureus AIP-I
orb1941840
SCHEMBL29620417
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aip I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7234 72.34%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4326 43.26%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9178 91.78%
P-glycoprotein inhibitior + 0.7364 73.64%
P-glycoprotein substrate + 0.8628 86.28%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 0.7955 79.55%
CYP2D6 substrate - 0.8166 81.66%
CYP3A4 inhibition - 0.6787 67.87%
CYP2C9 inhibition - 0.8514 85.14%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.8747 87.47%
CYP1A2 inhibition - 0.8428 84.28%
CYP2C8 inhibition + 0.7315 73.15%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7843 78.43%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3700 37.00%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6385 63.85%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6200 62.00%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.6966 69.66%
Thyroid receptor binding + 0.5744 57.44%
Glucocorticoid receptor binding - 0.4694 46.94%
Aromatase binding + 0.6349 63.49%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.7229 72.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7781 77.81%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL236 P41143 Delta opioid receptor 97.45% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.89% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 96.34% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.12% 93.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.61% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.68% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.59% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.57% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 93.25% 90.20%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.11% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 93.00% 95.93%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.94% 90.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.68% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.52% 99.17%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 92.44% 97.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.23% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.15% 97.09%
CHEMBL301 P24941 Cyclin-dependent kinase 2 90.86% 91.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.03% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.91% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.00% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.87% 92.29%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.75% 94.23%
CHEMBL1293287 P14735 Insulin-degrading enzyme 88.04% 88.10%
CHEMBL4071 P08311 Cathepsin G 87.89% 94.64%
CHEMBL2535 P11166 Glucose transporter 87.65% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.61% 96.90%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.51% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.34% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.53% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL268 P43235 Cathepsin K 85.17% 96.85%
CHEMBL2514 O95665 Neurotensin receptor 2 84.94% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.94% 88.42%
CHEMBL4072 P07858 Cathepsin B 83.84% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.40% 89.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.63% 94.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.35% 96.47%
CHEMBL1801 P00747 Plasminogen 81.58% 92.44%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.49% 99.15%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.03% 92.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10306730
LOTUS LTS0250233
wikiData Q77499908